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ScientificNameLabel
VAZ
PHCD compound ID : 5358
Chemical Names :
VAZ
Molecular Formula : C13H20N2O9S2
Molecular Weight : 412.061022
More Details :
Names & Synonyms: (2S)-2-amino-6-[[(1R)-2-[(1S)-1-carboxy-2-methylsulfanyl-2-oxo-ethoxy]-1-(hydroxysulfanylmethyl)-2-oxo-ethyl]amino]-6-oxo-hexanoic acid , (2S)-2-amino-6-[[(2R)-1-[(1S)-1-carboxy-2-(methylthio)-2-oxoethoxy]-3-(hydroxythio)-1-oxopropan-2-yl]amino]-6-oxohexanoic acid , (2S)-2-amino-6-[[(2R)-1-[(1S)-1-carboxy-2-methylsulfanyl-2-oxoethoxy]-3-hydroxysulfanyl-1-oxopropan-2-yl]amino]-6-oxohexanoic acid , (2S)-2-amino-6-[[(2R)-1-[(1S)-1-carboxy-2-methylsulfanyl-2-oxoethoxy]-3-hydroxysulfanyl-1-oxopropan-2-yl]amino]-6-oxohexanoic acid , (2S)-2-azanyl-6-[[(2R)-1-[(2S)-1-methylsulfanyl-3-oxidanyl-1,3-bis(oxidanylidene)propan-2-yl]oxy-1-oxidanylidene-3-oxidanylsulfanyl-propan-2-yl]amino]-6-oxidanylidene-hexanoic acid , (2S)-2-amino-6-[[(1R)-2-[(1S)-1-carboxy-2-keto-2-(methylthio)ethoxy]-2-keto-1-(sulfenomethyl)ethyl]amino]-6-keto-hexanoic acid
Smiles: OSC[C@@H](C(=O)O[C@H](C(=O)SC)C(=O)O)NC(=O)CCC[C@@H](C(=O)O)N
InChi : InChI=1S/C13H20N2O9S2/c1-25-13(22)9(11(19)20)24-12(21)7(5-26-23)15-8(16)4-2-3-6(14)10(17)18/h6-7,9,23H,2-5,14H2,1H3,(H,15,16)(H,17,18)(H,19,20)/t6-,7-,9-/m0/s1
InChi Key : InChIKey=JQHNSECDIKEHQO-ZKWXMUAHSA-N
PubChem ID : 42627549
Rotatable bond count : 15 Rule of five : 2
Hydrogen bond acceptor count : 11 Ionization potential : 9.094975
Hydrogen bond donor count : 5 Electric dipole moment : 3.460
XLogP : -1.198 VDW volume : 358.345574
Molecular weight : 412.061022 HOMO-LUMO gap : 8.319000
Herb list :
Refrences & Litretures:
  
876.      Journal:'Food Chemistry'      Year:'2010'      Volume:'123'      Page:'351'      DOI:'10.1016/j.foodchem.2010.04.042'      Title:'Antioxidants in spring leaves of Oxalis acetosella L'
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